Trichosorbicillin F

Details

• Internal ID: 12867ff9-f424-4de0-9eae-cded5c00bfb0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 6-hydroxy-1-(2,4,5-trihydroxy-3-methylphenyl)hex-4-en-1-one
• SMILES (Canonical): CC1=C(C(=CC(=C1O)O)C(=O)CCC=CCO)O
• SMILES (Isomeric): CC1=C(C(=CC(=C1O)O)C(=O)CCC=CCO)O
• InChI: InChI=1S/C13H16O5/c1-8-12(17)9(7-11(16)13(8)18)10(15)5-3-2-4-6-14/h2,4,7,14,16-18H,3,5-6H2,1H3
• InChI Key: NBNARSZVIIGOEU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8894	88.94%
Caco-2	+	0.4877	48.77%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8854	88.54%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.7371	73.71%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	-	0.8286	82.86%
P-glycoprotein inhibitior	-	0.9817	98.17%
P-glycoprotein substrate	-	0.9256	92.56%
CYP3A4 substrate	-	0.6106	61.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8429	84.29%
CYP3A4 inhibition	-	0.6321	63.21%
CYP2C9 inhibition	-	0.6715	67.15%
CYP2C19 inhibition	-	0.7607	76.07%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	+	0.6890	68.90%
CYP2C8 inhibition	-	0.8216	82.16%
CYP inhibitory promiscuity	-	0.8189	81.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8623	86.23%
Carcinogenicity (trinary)	Non-required	0.7803	78.03%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.6401	64.01%
Skin irritation	-	0.6826	68.26%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6472	64.72%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.7062	70.62%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7268	72.68%
Acute Oral Toxicity (c)	III	0.7872	78.72%
Estrogen receptor binding	+	0.5746	57.46%
Androgen receptor binding	-	0.6877	68.77%
Thyroid receptor binding	-	0.6493	64.93%
Glucocorticoid receptor binding	+	0.8079	80.79%
Aromatase binding	-	0.5990	59.90%
PPAR gamma	+	0.7275	72.75%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9130	91.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.94%	90.24%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720834
• LOTUS: LTS0004969
• wikiData: Q104172257